Figure 8 | Scientific Reports

Figure 8

From: Drug repurposing for ligand-induced rearrangement of Sirt2 active site-based inhibitors via molecular modeling and quantum mechanics calculations

Figure 8

Score plots for the computed principal components (PC1 vs PC2) from 100 ns MD simulation trajectories of Sirt2 docked with selected drugs, i.e. (a) Canagliflozin, (b) Flibanserin, (c) Ezetimibe, (d) Pimozide, (e) Fluphenazine, (f) Droperidol, (g) Osimertinib, (h) Pioglitazone, (i) Formoterol, and (j) Nintedanib. The incessant color scale from blue to white to red directs the periodic jumps between the structural poses of Sirt2 as a function of the 100 ns simulation interval. Images has been rendered in Bio3d package (Released version 2.4-1; URL: http://thegrantlab.org/bio3d/)52 under R environment (R version 4.0.4; URL: http://mirror.fcaglp.unlp.edu.ar/CRAN/)53.

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